The concept FERMO emerges as a tool to investigate the role of molecular orbitals used to describe the chemical bonds. Thus, calculations were carried out with a set of phosphines. Our data suggest that different molecular orbitals, beyond HOMO, can be used to describe the behavior of acid-base reactions.
Keywords: FERMO, HOMO-LUMO, molecular orbital, organic phosphines, Frontier Effective-for-Reaction Molecular Orbital, Density Functional Theory, acetonitrile, polarizable continuum model, Chemometric Analysis, principal component analysis, MLR model, B3LYP
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